TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.256 | 3.941 eV |
| ▸ | S2 | — | 0.358 | 4.048 eV |
| ▸ | S3 | — | 0.001 | 4.111 eV |
| ▸ | S4 | — | 0.238 | 4.224 eV |
| ▸ | S5 | — | 3.400 | 4.262 eV |
| ▸ | S6 | — | 0.065 | 4.754 eV |
| ▸ | S7 | — | 0.001 | 4.791 eV |
| ▸ | S8 | — | 0.157 | 4.817 eV |
| ▸ | S9 | — | 0.015 | 4.988 eV |
| ▸ | S10 | — | 0.026 | 5.002 eV |
| ▸ | S11 | — | 0.064 | 5.140 eV |
| ▸ | S12 | — | 0.000 | 5.213 eV |
| ▸ | S13 | — | 0.000 | 5.252 eV |
| ▸ | S14 | — | 0.063 | 5.358 eV |
| ▸ | S15 | — | 0.018 | 5.376 eV |
| ▸ | S16 | — | 0.018 | 5.383 eV |
| ▸ | S17 | — | 0.045 | 5.465 eV |
| ▸ | S18 | — | 0.095 | 5.493 eV |
| ▸ | S19 | — | 0.078 | 5.535 eV |
| ▸ | S20 | — | 0.177 | 5.609 eV |
| ▸ | S21 | — | 0.001 | 5.635 eV |
| ▸ | S22 | — | 0.010 | 5.681 eV |
| ▸ | S23 | — | 0.001 | 5.725 eV |
| ▸ | S24 | — | 0.175 | 5.743 eV |
| ▸ | S25 | — | 0.010 | 5.786 eV |
| ▸ | S26 | — | 0.002 | 5.845 eV |
| ▸ | S27 | — | 0.023 | 5.853 eV |
| ▸ | S28 | — | 0.022 | 5.933 eV |
| ▸ | S29 | — | 0.006 | 5.951 eV |
| ▸ | S30 | — | 0.027 | 5.998 eV |
| ▸ | S31 | — | 0.004 | 6.016 eV |
| ▸ | S32 | — | 0.001 | 6.126 eV |
| ▸ | S33 | — | 0.143 | 6.171 eV |
| ▸ | S34 | — | 0.032 | 6.183 eV |
| ▸ | S35 | — | 0.050 | 6.293 eV |
| ▸ | S36 | — | 0.001 | 6.313 eV |
| ▸ | S37 | — | 0.002 | 6.348 eV |
| ▸ | S38 | — | 0.038 | 6.382 eV |
| ▸ | S39 | — | 0.004 | 6.480 eV |
| ▸ | S40 | — | 0.118 | 6.516 eV |
| ▸ | S41 | — | 0.104 | 6.572 eV |
| ▸ | S42 | — | 0.028 | 6.595 eV |
| ▸ | S43 | — | 0.047 | 6.607 eV |
| ▸ | S44 | — | 0.007 | 6.645 eV |
| ▸ | S45 | — | 0.154 | 6.697 eV |
| ▸ | S46 | — | 0.002 | 6.716 eV |
| ▸ | S47 | — | 0.034 | 6.742 eV |
| ▸ | S48 | — | 0.004 | 6.793 eV |
| ▸ | S49 | — | 0.001 | 6.816 eV |
| ▸ | S50 | — | 0.018 | 6.822 eV |
| ▸ | S51 | — | 0.025 | 6.832 eV |
| ▸ | S52 | — | 0.005 | 6.875 eV |
| ▸ | S53 | — | 0.021 | 6.890 eV |
| ▸ | S54 | — | 0.040 | 6.904 eV |
| ▸ | S55 | — | 0.019 | 6.932 eV |
| ▸ | S56 | — | 0.006 | 6.960 eV |
| ▸ | S57 | — | 0.025 | 6.975 eV |
| ▸ | S58 | — | 0.016 | 6.990 eV |
| ▸ | S59 | — | 0.005 | 7.022 eV |
| ▸ | S60 | — | 0.002 | 7.045 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100263.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 00:38:57
Added 2026-09-15 08:28:04
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID138554436
PubChem CID 138554436
Formula C26H9F3S6
Mass 570.7 u
Point Group C1
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2167 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix